2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole

C75H47N3O — CID 158045763

IUPAC2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3cc(-c4ccc(N5c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)cc4)cc(-c4nc5ccccc5o4)c3)cc2)c2ccccc21
InChIInChI=1S/C75H47N3O/c1-5-23-59-55(19-1)56-20-2-6-24-60(56)74(59)63-27-9-14-32-68(63)77(69-33-15-10-28-64(69)74)53-41-37-48(38-42-53)50-45-51(47-52(46-50)73-76-67-31-13-18-36-72(67)79-73)49-39-43-54(44-40-49)78-70-34-16-11-29-65(70)75(66-30-12-17-35-71(66)78)61-25-7-3-21-57(61)58-22-4-8-26-62(58)75/h1-47H
InChIKeyLPSQQYFHHKYART-UHFFFAOYSA-N
MW1006.22 g/mol
LogP19.12
Rot. Bonds5

About 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole

2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 158045763) has the molecular formula C75H47N3O and a molecular weight of 1006.22 g/mol. Its IUPAC name is 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID158045763
Molecular FormulaC75H47N3O
Molecular Weight1006.22 g/mol
Exact Mass1005.37
IUPAC Name2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3cc(-c4ccc(N5c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)cc4)cc(-c4nc5ccccc5o4)c3)cc2)c2ccccc21
InChIInChI=1S/C75H47N3O/c1-5-23-59-55(19-1)56-20-2-6-24-60(56)74(59)63-27-9-14-32-68(63)77(69-33-15-10-28-64(69)74)53-41-37-48(38-42-53)50-45-51(47-52(46-50)73-76-67-31-13-18-36-72(67)79-73)49-39-43-54(44-40-49)78-70-34-16-11-29-65(70)75(66-30-12-17-35-71(66)78)61-25-7-3-21-57(61)58-22-4-8-26-62(58)75/h1-47H
InChIKeyLPSQQYFHHKYART-UHFFFAOYSA-N
XLogP19.12
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.22
LogP ≤ 519.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783879
2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783476
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
CID 164783955
2-[4-[4-[3,6-bis(9,9'-spirobi[fluorene]-2-yl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227982
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803864
2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783727
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole (CID 158045763) is 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2N(c2ccc(-c3cc(-c4ccc(N5c6ccccc6C6(c7ccccc7-c7ccccc76)c6ccccc65)cc4)cc(-c4nc5ccccc5o4)c3)cc2)c2ccccc21.
What is the InChIKey of 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is LPSQQYFHHKYART-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H47N3O/c1-5-23-59-55(19-1)56-20-2-6-24-60(56)74(59)63-27-9-14-32-68(63)77(69-33-15-10-28-64(69)74)53-41-37-48(38-42-53)50-45-51(47-52(46-50)73-76-67-31-13-18-36-72(67)79-73)49-39-43-54(44-40-49)78-70-34-16-11-29-65(70)75(66-30-12-17-35-71(66)78)61-25-7-3-21-57(61)58-22-4-8-26-62(58)75/h1-47H.
What are the key properties of 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole?
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 1006.22 g/mol, XLogP of 19.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158045763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).